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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -75.2242330 | -75.6933028 | 0.4690698 | 0.0000000 | 75.6933028 | ||||||
| cm-1 | 1572.4 | 1884.8 | -312.4 | ||||||||
| eV | -2046.955 | 0.195 | -2046.761 | -2059.720 | 0.234 | -2059.486 | 12.764 | -0.039 | 12.725 | 0.000 | 2059.720 |